2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

C36H49FN8O2 — CID 142595683

IUPAC2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCc1cccc(N2CCc3c(nc(OC[C@]4(C)CCCN4C)nc3N3CCN(C(=O)/C=C/CN4CCC(F)C4)[C@@H](CC#N)C3)C2)c1C
InChIInChI=1S/C36H49FN8O2/c1-26-8-5-9-32(27(26)2)43-19-13-30-31(24-43)39-35(47-25-36(3)14-7-16-41(36)4)40-34(30)44-20-21-45(29(23-44)11-15-38)33(46)10-6-17-42-18-12-28(37)22-42/h5-6,8-10,28-29H,7,11-14,16-25H2,1-4H3/b10-6+/t28?,29-,36-/m0/s1
InChIKeyAYDJYMORFCEVKZ-KEIOSZPJSA-N
MW644.84 g/mol
LogP4.05
Rot. Bonds9

About 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 142595683) has the molecular formula C36H49FN8O2 and a molecular weight of 644.84 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
PubChem CID142595683
Molecular FormulaC36H49FN8O2
Molecular Weight644.84 g/mol
Exact Mass644.40
IUPAC Name2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCc1cccc(N2CCc3c(nc(OC[C@]4(C)CCCN4C)nc3N3CCN(C(=O)/C=C/CN4CCC(F)C4)[C@@H](CC#N)C3)C2)c1C
InChIInChI=1S/C36H49FN8O2/c1-26-8-5-9-32(27(26)2)43-19-13-30-31(24-43)39-35(47-25-36(3)14-7-16-41(36)4)40-34(30)44-20-21-45(29(23-44)11-15-38)33(46)10-6-17-42-18-12-28(37)22-42/h5-6,8-10,28-29H,7,11-14,16-25H2,1-4H3/b10-6+/t28?,29-,36-/m0/s1
InChIKeyAYDJYMORFCEVKZ-KEIOSZPJSA-N
XLogP4.05
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.84
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (CID 142595683) is 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is Cc1cccc(N2CCc3c(nc(OC[C@]4(C)CCCN4C)nc3N3CCN(C(=O)/C=C/CN4CCC(F)C4)[C@@H](CC#N)C3)C2)c1C.
What is the InChIKey of 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?
The InChIKey is AYDJYMORFCEVKZ-KEIOSZPJSA-N. The full InChI is InChI=1S/C36H49FN8O2/c1-26-8-5-9-32(27(26)2)43-19-13-30-31(24-43)39-35(47-25-36(3)14-7-16-41(36)4)40-34(30)44-20-21-45(29(23-44)11-15-38)33(46)10-6-17-42-18-12-28(37)22-42/h5-6,8-10,28-29H,7,11-14,16-25H2,1-4H3/b10-6+/t28?,29-,36-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 644.84 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 142595683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).